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SrPCl6

Alexandria ALEX

Alex-ID: agm003769017 · 空间群: R-3 (#148)

基础信息

化学式
SrPCl6
Alex-ID
agm003769017
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
216.30
ų
晶胞参数 a
6.4866
Å
晶胞参数 b
6.4863
Å
晶胞参数 c
7.0213
Å
α 角
62.47
°
β 角
62.46
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
SrPCl6
Sr
1.00 · 12.5%
P
1.00 · 12.5%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2173
eV/atom
形成能
-1.5520
eV/atom
校正后总能量
-27.0386
eV
原始总能量
-27.0386
eV

电子结构

间接带隙
0.0326
eV
直接带隙
0.2742
eV
费米能级态密度
3.7513
总磁矩
0.8838
μB

其他信息

原型 ID

ABC6_206_spg148

分解产物

PCl5 PCl3 SrCl2

计算时间

2022-04-20 05:57:39.244014

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003769017).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003769017
data_agm003769017
_cell_length_a     6.48659
_cell_length_b     6.48634
_cell_length_c     7.02131
_cell_angle_alpha  62.47342
_cell_angle_beta   62.46179
_cell_angle_gamma  59.97628
_cell_volume       216.30419
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.03992 0.37985 0.77833 1.00000
  Cl2 Cl 0.80193 0.03990 0.77843 1.00000
  Cl3 Cl 0.62000 0.19826 0.22159 1.00000
  Cl4 Cl 0.19807 0.96010 0.22157 1.00000
  Cl5 Cl 0.96008 0.62015 0.22167 1.00000
  Cl6 Cl 0.38000 0.80174 0.77841 1.00000
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